title: Disulfide bond shuffling in bovine alpha-lactalbumin: MD simulation confirms experiment.
abstract: A simple and straightforward classical molecular dynamics simulation technique is proposed to predict possible disulfide bridge shuffling. Application to bovine alpha-lactalbumin shows that shuffling can be observed on short simulation time scales and yields results in agreement with experiment.
authors.affiliation: Laboratory of Physical Chemistry, Swiss Federal Institute of Technology ETH, 8093 Zurich, Switzerland.
authors.forename: Nathan
authors.initials: N
authors.lastname: Schmid
authors.forename: Christine
authors.initials: C
authors.lastname: Bolliger
authors.forename: Lorna J
authors.initials: LJ
authors.lastname: Smith
authors.forename: Wilfred F
authors.initials: WF
authors.lastname: van Gunsteren
mesh_terms: D000818:Animals; D002417:Cattle; D003198:Computer Simulation; D004220:Disulfides / Q000737:chemistry*; D007768:Lactalbumin / Q000737:chemistry*; D008958:Models, Molecular; D017434:Protein Structure, Tertiary / Q000502:physiology
chemical_list: D004220:Disulfides; D007768:Lactalbumin